N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 645756
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(c(nc(o1)C)C)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• Canonical SMILES: Cc1nc(c(o1)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1)C
• InChI: InChI=1S/C19H27N5O2/c1-13-18(26-14(2)21-13)19(25)20-11-15-10-17-12-23(8-9-24(17)22-15)16-6-4-3-5-7-16/h10,16H,3-9,11-12H2,1-2H3,(H,20,25)
• InChIKey: BUIDHSHUZIHYCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -2.29
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 0.57

JChem

• 摩尔折射率: 110.1114 cm^3
• 极化性: 37.50824 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.782941
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3068956
• LogD (pH = 7.4): 0.40207678
• Log P: 0.88683814